N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide

C34H37FN2O4 — CID 4004505

About N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide

N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4004505) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4004505
• Molecular Formula: C34H37FN2O4
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H37FN2O4/c1-5-6-19-36(33(40)25-13-15-27(16-14-25)34(2,3)4)22-31(38)37(20-24-11-17-28(35)18-12-24)21-26-23-41-30-10-8-7-9-29(30)32(26)39/h7-18,23H,5-6,19-22H2,1-4H3
• InChIKey: MWTMAVXQMXVGBJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4004505) is N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is MWTMAVXQMXVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-5-6-19-36(33(40)25-13-15-27(16-14-25)34(2,3)4)22-31(38)37(20-24-11-17-28(35)18-12-24)21-26-23-41-30-10-8-7-9-29(30)32(26)39/h7-18,23H,5-6,19-22H2,1-4H3.

What are the key properties of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?

N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 556.68 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4004505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).